
 CHEMBL3948718

 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.3118    1.9226   -2.8286 C   0  0  0  0  0
    0.2522    1.1438   -1.6243 C   0  0  0  0  0
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   -2.6723   -6.2969    3.3359 C   0  0  0  0  0
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   -1.4041   -2.5181   -3.4326 O   0  0  0  0  0
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  -10.1934   -5.5192   -8.6671 C   0  0  0  0  0
  -10.8441   -4.7751   -7.6859 C   0  0  0  0  0
  -10.1430   -4.3646   -6.5561 C   0  0  0  0  0
  -10.7770   -3.6210   -5.6377 F   0  0  0  0  0
   -0.8425    2.8407   -2.5536 H   0  0  0  0  0
    0.4016    2.1462   -3.6261 H   0  0  0  0  0
    0.4936    1.7443   -0.7438 H   0  0  0  0  0
    1.1198    0.5225   -1.8779 H   0  0  0  0  0
   -1.8417    0.9132   -0.9639 H   0  0  0  0  0
   -0.8021   -0.0158   -3.7684 H   0  0  0  0  0
   -2.2491    0.9643   -3.4207 H   0  0  0  0  0
   -0.7649   -1.1557   -0.0751 H   0  0  0  0  0
   -0.1630   -1.5801   -1.6774 H   0  0  0  0  0
   -4.2363   -1.8382   -0.7131 H   0  0  0  0  0
   -3.1187   -0.9065    0.2601 H   0  0  0  0  0
   -4.7356   -2.4079    1.8146 H   0  0  0  0  0
   -4.5457   -4.2818    3.3889 H   0  0  0  0  0
   -1.1860   -5.8147    1.1610 H   0  0  0  0  0
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   -8.3331   -6.4188   -9.2795 H   0  0  0  0  0
  -10.7308   -5.8365   -9.5572 H   0  0  0  0  0
  -11.8881   -4.5013   -7.7981 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
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 26 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 57  1  0  0  0
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 31 32  2  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3948718

>  <PubChem CID>
117903115

>  <Formula>
C27H26FNO4

>  <Molecular Weight>
447.506000

>  <IUPAC Name>
4-[[cyclobutylmethyl-[4-[(2-fluorophenyl)methoxy]benzoyl]amino]methyl]benzoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(C1)CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4F

>  <Isomeric SMILES>
C1CC(C1)CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C27H26FNO4/c28-25-7-2-1-6-23(25)18-33-24-14-12-21(13-15-24)26(30)29(16-19-4-3-5-19)17-20-8-10-22(11-9-20)27(31)32/h1-2,6-15,19H,3-5,16-18H2,(H,31,32)

>  <InChI Key>
SQFNSQHVILJRSM-UHFFFAOYSA-N

